PubChemLite - 618074-17-2 (C26H29FN2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(/C2=CC(=C(C=C2)C)F)\O)/C(=O)C1=O)C3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C26H29FN2O5/c1-5-28(6-2)13-14-29-22(17-9-11-18(12-10-17)26(33)34-4)21(24(31)25(29)32)23(30)19-8-7-16(3)20(27)15-19/h7-12,15,22,30H,5-6,13-14H2,1-4H3/b23-21+

InChIKey

RGLBEWCXGSNVAP-XTQSDGFTSA-N

Compound name

methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	469.21333	212.5
[M+Na]+	491.19527	217.8
[M-H]-	467.19877	219.8
[M+NH4]+	486.23987	220.7
[M+K]+	507.16921	213.6
[M+H-H2O]+	451.20331	202.2
[M+HCOO]-	513.20425	229.2
[M+CH3COO]-	527.21990	241.9
[M+Na-2H]-	489.18072	204.4
[M]+	468.20550	214.9
[M]-	468.20660	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.21333

212.5

[M+Na]+

491.19527

217.8

[M-H]-

467.19877

219.8

[M+NH4]+

486.23987

220.7

[M+K]+

507.16921

213.6

[M+H-H2O]+

451.20331

202.2

[M+HCOO]-

513.20425

229.2

[M+CH3COO]-

527.21990

241.9

[M+Na-2H]-

489.18072

204.4

[M]+

468.20550

214.9

[M]-

468.20660

214.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

618074-17-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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